REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2pqz_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.723 31.700 0.038 0.000 0.726 2 Q N 1.179 120.994 119.800 0.025 0.000 2.348 2 Q HA 0.620 4.965 4.340 0.009 0.000 0.265 2 Q C -1.116 174.900 176.000 0.027 0.000 0.998 2 Q CA -0.637 55.179 55.803 0.022 0.000 0.831 2 Q CB 0.911 29.665 28.738 0.027 0.000 1.251 2 Q HN 0.407 nan 8.270 nan 0.000 0.456 3 I N 3.263 123.843 120.570 0.018 0.000 2.330 3 I HA 0.196 4.372 4.170 0.009 0.000 0.289 3 I C 0.499 176.626 176.117 0.016 0.000 1.001 3 I CA -0.572 60.741 61.300 0.021 0.000 1.193 3 I CB 1.871 39.878 38.000 0.011 0.000 1.345 3 I HN 0.571 nan 8.210 nan 0.000 0.461 4 T N 6.030 120.607 114.554 0.039 0.000 2.900 4 T HA 0.301 4.656 4.350 0.009 0.000 0.307 4 T C 0.713 175.410 174.700 -0.006 0.000 1.065 4 T CA 0.101 62.222 62.100 0.035 0.000 1.105 4 T CB 0.451 69.417 68.868 0.164 0.000 0.979 4 T HN 0.486 nan 8.240 nan 0.000 0.544 5 L N 3.240 124.390 121.223 -0.120 0.000 2.910 5 L HA 0.272 4.618 4.340 0.009 0.000 0.252 5 L C 1.212 178.008 176.870 -0.123 0.000 1.195 5 L CA -0.381 54.384 54.840 -0.125 0.000 1.003 5 L CB -0.012 41.945 42.059 -0.170 0.000 1.328 5 L HN 0.789 nan 8.230 nan 0.000 0.540 6 W N 0.847 122.142 121.300 -0.010 0.000 2.350 6 W HA -0.138 4.528 4.660 0.009 0.000 0.289 6 W C 1.062 177.575 176.519 -0.010 0.000 1.215 6 W CA 0.346 57.685 57.345 -0.010 0.000 1.236 6 W CB 0.105 29.561 29.460 -0.007 0.000 1.130 6 W HN 0.202 nan 8.180 nan 0.000 0.541 7 Q N -1.114 118.812 119.800 0.209 0.000 2.445 7 Q HA 0.361 4.707 4.340 0.009 0.000 0.281 7 Q C -0.303 175.734 176.000 0.061 0.000 1.101 7 Q CA -0.947 54.927 55.803 0.117 0.000 0.833 7 Q CB 0.955 29.753 28.738 0.100 0.000 1.416 7 Q HN -0.120 nan 8.270 nan 0.000 0.451 8 R N 1.905 122.428 120.500 0.039 0.000 2.538 8 R HA 0.100 4.445 4.340 0.009 0.000 0.282 8 R C -1.926 174.385 176.300 0.018 0.000 1.009 8 R CA -0.959 55.152 56.100 0.018 0.000 1.063 8 R CB -0.213 30.094 30.300 0.012 0.000 0.945 8 R HN 0.361 nan 8.270 nan 0.000 0.414 9 P HA 0.086 nan 4.420 nan 0.000 0.252 9 P C -0.699 176.604 177.300 0.005 0.000 1.727 9 P CA 0.183 63.287 63.100 0.007 0.000 1.134 9 P CB 0.165 31.863 31.700 -0.004 0.000 1.876 10 L N 3.339 124.568 121.223 0.010 0.000 2.312 10 L HA 0.561 4.906 4.340 0.009 0.000 0.281 10 L C 0.824 177.700 176.870 0.009 0.000 1.070 10 L CA -0.858 53.986 54.840 0.007 0.000 0.805 10 L CB 1.649 43.713 42.059 0.008 0.000 1.174 10 L HN 0.127 nan 8.230 nan 0.000 0.434 11 V N -0.797 119.121 119.914 0.007 0.000 3.130 11 V HA 0.608 4.733 4.120 0.009 0.000 0.310 11 V C -0.233 175.867 176.094 0.009 0.000 1.158 11 V CA -0.618 61.688 62.300 0.010 0.000 1.029 11 V CB 1.965 33.794 31.823 0.011 0.000 1.057 11 V HN 0.638 nan 8.190 nan 0.000 0.436 12 T N 4.249 118.811 114.554 0.013 0.000 2.845 12 T HA 0.716 5.071 4.350 0.009 0.000 0.288 12 T C -0.030 174.678 174.700 0.013 0.000 0.980 12 T CA 0.012 62.118 62.100 0.010 0.000 1.071 12 T CB 0.674 69.548 68.868 0.011 0.000 0.941 12 T HN 0.973 nan 8.240 nan 0.000 0.487 13 I N -0.329 120.246 120.570 0.007 0.000 2.892 13 I HA 0.763 4.938 4.170 0.009 0.000 0.306 13 I C -0.772 175.347 176.117 0.002 0.000 1.078 13 I CA -1.258 60.047 61.300 0.008 0.000 1.032 13 I CB 2.320 40.322 38.000 0.003 0.000 1.229 13 I HN 0.377 nan 8.210 nan 0.000 0.435 14 K N 5.141 125.543 120.400 0.003 0.000 2.376 14 K HA 0.709 5.035 4.320 0.009 0.000 0.257 14 K C -1.863 174.733 176.600 -0.008 0.000 0.939 14 K CA -0.707 55.578 56.287 -0.003 0.000 0.809 14 K CB 2.278 34.777 32.500 -0.001 0.000 1.121 14 K HN 0.839 nan 8.250 nan 0.000 0.425 15 I N 2.513 123.072 120.570 -0.017 0.000 2.680 15 I HA 0.315 4.490 4.170 0.009 0.000 0.291 15 I C 0.215 176.309 176.117 -0.038 0.000 1.244 15 I CA 0.070 61.354 61.300 -0.027 0.000 1.042 15 I CB 1.793 39.773 38.000 -0.033 0.000 1.277 15 I HN 0.877 nan 8.210 nan 0.000 0.423 16 G N 4.649 113.425 108.800 -0.041 0.000 2.283 16 G HA2 -0.119 3.846 3.960 0.009 0.000 0.280 16 G HA3 -0.119 3.846 3.960 0.009 0.000 0.280 16 G C 1.052 175.932 174.900 -0.034 0.000 1.029 16 G CA 0.582 45.653 45.100 -0.048 0.000 0.840 16 G HN 2.162 nan 8.290 nan 0.000 0.505 17 G N -2.120 106.665 108.800 -0.024 0.000 2.162 17 G HA2 -0.244 3.721 3.960 0.009 0.000 0.260 17 G HA3 -0.244 3.721 3.960 0.009 0.000 0.260 17 G C 0.172 175.061 174.900 -0.018 0.000 0.976 17 G CA 1.156 46.245 45.100 -0.018 0.000 0.655 17 G HN 1.197 nan 8.290 nan 0.000 0.533 18 Q N -0.677 119.110 119.800 -0.022 0.000 2.342 18 Q HA 0.711 5.057 4.340 0.009 0.000 0.267 18 Q C -0.043 175.947 176.000 -0.017 0.000 1.038 18 Q CA -0.813 54.977 55.803 -0.021 0.000 0.832 18 Q CB 1.967 30.688 28.738 -0.028 0.000 1.323 18 Q HN 0.318 nan 8.270 nan 0.000 0.448 19 L N 2.366 123.582 121.223 -0.013 0.000 2.312 19 L HA 0.504 4.850 4.340 0.009 0.000 0.281 19 L C -0.161 176.703 176.870 -0.010 0.000 1.070 19 L CA -0.172 54.663 54.840 -0.009 0.000 0.805 19 L CB 0.647 42.703 42.059 -0.006 0.000 1.174 19 L HN 0.412 nan 8.230 nan 0.000 0.434 20 K N 1.998 122.392 120.400 -0.009 0.000 2.509 20 K HA 0.399 4.724 4.320 0.009 0.000 0.266 20 K C -1.278 175.318 176.600 -0.006 0.000 0.987 20 K CA -0.924 55.358 56.287 -0.010 0.000 0.868 20 K CB 2.768 35.260 32.500 -0.015 0.000 1.421 20 K HN 0.465 nan 8.250 nan 0.000 0.444 21 E N 0.966 121.163 120.200 -0.005 0.000 2.216 21 E HA 0.566 4.922 4.350 0.009 0.000 0.279 21 E C -1.526 175.072 176.600 -0.005 0.000 0.997 21 E CA -0.539 55.859 56.400 -0.003 0.000 0.817 21 E CB 1.363 31.062 29.700 -0.002 0.000 1.096 21 E HN 0.633 nan 8.360 nan 0.000 0.393 22 A N 3.808 126.626 122.820 -0.003 0.000 2.587 22 A HA 0.463 4.788 4.320 0.009 0.000 0.293 22 A C -1.825 175.756 177.584 -0.004 0.000 1.087 22 A CA -0.789 51.245 52.037 -0.005 0.000 0.692 22 A CB 1.343 20.339 19.000 -0.006 0.000 1.291 22 A HN 0.551 nan 8.150 nan 0.000 0.407 23 L N 1.571 122.789 121.223 -0.007 0.000 2.265 23 L HA 0.512 4.858 4.340 0.009 0.000 0.288 23 L C -0.584 176.279 176.870 -0.011 0.000 1.058 23 L CA -0.242 54.593 54.840 -0.008 0.000 0.809 23 L CB 0.467 42.520 42.059 -0.011 0.000 1.179 23 L HN 0.564 nan 8.230 nan 0.000 0.429 24 L N 5.141 126.357 121.223 -0.011 0.000 2.385 24 L HA 0.257 4.602 4.340 0.009 0.000 0.281 24 L C -0.341 176.519 176.870 -0.017 0.000 1.106 24 L CA 0.008 54.839 54.840 -0.015 0.000 0.856 24 L CB 0.235 42.284 42.059 -0.017 0.000 1.186 24 L HN 0.579 nan 8.230 nan 0.000 0.453 25 D N 2.042 122.432 120.400 -0.017 0.000 2.440 25 D HA 0.118 4.763 4.640 0.009 0.000 0.252 25 D C 1.088 177.377 176.300 -0.018 0.000 1.180 25 D CA -0.409 53.579 54.000 -0.019 0.000 0.894 25 D CB 1.537 42.325 40.800 -0.020 0.000 1.111 25 D HN 0.567 nan 8.370 nan 0.000 0.544 26 T N -0.201 114.341 114.554 -0.019 0.000 3.072 26 T HA 0.059 4.414 4.350 0.009 0.000 0.266 26 T C 1.717 176.408 174.700 -0.014 0.000 1.127 26 T CA 0.636 62.728 62.100 -0.014 0.000 1.107 26 T CB 0.136 68.997 68.868 -0.012 0.000 0.910 26 T HN 0.301 nan 8.240 nan 0.000 0.513 27 G N 0.861 109.649 108.800 -0.020 0.000 2.712 27 G HA2 0.451 4.416 3.960 0.009 0.000 0.212 27 G HA3 0.451 4.416 3.960 0.009 0.000 0.212 27 G C 0.561 175.448 174.900 -0.021 0.000 1.142 27 G CA 0.046 45.133 45.100 -0.022 0.000 0.789 27 G HN 0.797 nan 8.290 nan 0.000 0.535 28 A N 0.687 123.495 122.820 -0.020 0.000 2.276 28 A HA 0.490 4.815 4.320 0.009 0.000 0.300 28 A C 0.775 178.353 177.584 -0.010 0.000 1.235 28 A CA -0.413 51.612 52.037 -0.019 0.000 0.867 28 A CB 0.621 19.610 19.000 -0.019 0.000 1.137 28 A HN 0.074 nan 8.150 nan 0.000 0.527 29 D N 1.005 121.401 120.400 -0.007 0.000 2.144 29 D HA -0.044 4.602 4.640 0.009 0.000 0.200 29 D C -0.052 176.252 176.300 0.006 0.000 0.978 29 D CA 1.492 55.493 54.000 0.002 0.000 0.833 29 D CB 0.225 41.030 40.800 0.007 0.000 0.961 29 D HN 0.610 nan 8.370 nan 0.000 0.470 30 D N -0.501 119.903 120.400 0.006 0.000 2.419 30 D HA 0.243 4.889 4.640 0.009 0.000 0.234 30 D C -0.313 175.992 176.300 0.009 0.000 1.014 30 D CA -0.340 53.667 54.000 0.013 0.000 0.919 30 D CB 1.608 42.420 40.800 0.020 0.000 1.366 30 D HN -0.273 nan 8.370 nan 0.000 0.490 31 T N 0.518 115.081 114.554 0.015 0.000 2.780 31 T HA 0.396 4.751 4.350 0.009 0.000 0.294 31 T C -0.328 174.381 174.700 0.015 0.000 0.949 31 T CA -0.391 61.716 62.100 0.012 0.000 1.074 31 T CB 0.941 69.817 68.868 0.015 0.000 0.910 31 T HN 0.123 nan 8.240 nan 0.000 0.501 32 V N 6.230 126.147 119.914 0.006 0.000 2.577 32 V HA 0.683 4.808 4.120 0.009 0.000 0.303 32 V C -1.390 174.702 176.094 -0.004 0.000 1.042 32 V CA -0.763 61.540 62.300 0.006 0.000 0.872 32 V CB 1.281 33.104 31.823 0.000 0.000 0.998 32 V HN 0.778 nan 8.190 nan 0.000 0.423 33 L N 5.410 126.630 121.223 -0.005 0.000 2.341 33 L HA 0.625 4.970 4.340 0.009 0.000 0.267 33 L C 0.318 177.176 176.870 -0.021 0.000 1.009 33 L CA -0.865 53.965 54.840 -0.016 0.000 0.819 33 L CB 2.127 44.171 42.059 -0.025 0.000 1.323 33 L HN 0.818 nan 8.230 nan 0.000 0.425 34 E N 0.931 121.117 120.200 -0.024 0.000 2.447 34 E HA 0.025 4.380 4.350 0.009 0.000 0.259 34 E C -0.715 175.863 176.600 -0.037 0.000 1.196 34 E CA -0.673 55.711 56.400 -0.027 0.000 0.995 34 E CB 0.530 30.215 29.700 -0.024 0.000 0.974 34 E HN 0.325 nan 8.360 nan 0.000 0.465 35 E N 1.199 121.376 120.200 -0.038 0.000 2.465 35 E HA 0.025 4.380 4.350 0.009 0.000 0.260 35 E C 0.109 176.676 176.600 -0.056 0.000 0.980 35 E CA 0.728 57.098 56.400 -0.049 0.000 0.927 35 E CB 0.277 29.951 29.700 -0.044 0.000 0.934 35 E HN 0.521 nan 8.360 nan 0.000 0.459 36 M N -0.705 118.849 119.600 -0.076 0.000 2.732 36 M HA 0.392 4.877 4.480 0.009 0.000 0.272 36 M C -0.967 175.257 176.300 -0.127 0.000 1.203 36 M CA -0.849 54.397 55.300 -0.090 0.000 0.841 36 M CB 1.644 34.188 32.600 -0.094 0.000 1.685 36 M HN -0.021 nan 8.290 nan 0.000 0.492 37 S N 1.585 117.212 115.700 -0.122 0.000 2.562 37 S HA 0.804 5.280 4.470 0.009 0.000 0.275 37 S C -0.657 173.797 174.600 -0.243 0.000 1.281 37 S CA -0.632 57.482 58.200 -0.144 0.000 1.045 37 S CB 0.618 63.773 63.200 -0.075 0.000 0.962 37 S HN 0.496 nan 8.310 nan 0.000 0.503 38 L N 3.425 124.413 121.223 -0.392 0.000 2.393 38 L HA 0.571 4.917 4.340 0.009 0.000 0.260 38 L C -2.237 174.504 176.870 -0.215 0.000 1.002 38 L CA -2.179 52.382 54.840 -0.466 0.000 0.818 38 L CB 2.189 43.675 42.059 -0.954 0.000 1.369 38 L HN 0.430 nan 8.230 nan 0.000 0.412 39 P HA 0.456 nan 4.420 nan 0.000 0.278 39 P C -0.067 177.354 177.300 0.201 0.000 1.238 39 P CA 0.232 63.372 63.100 0.066 0.000 0.794 39 P CB 1.521 33.243 31.700 0.036 0.000 0.955 40 G N -0.569 108.366 108.800 0.225 0.000 2.582 40 G HA2 0.239 4.204 3.960 0.009 0.000 0.222 40 G HA3 0.239 4.204 3.960 0.009 0.000 0.222 40 G C -0.294 174.777 174.900 0.285 0.000 1.311 40 G CA -0.337 44.899 45.100 0.227 0.000 0.915 40 G HN 0.718 nan 8.290 nan 0.000 0.528 41 R N -0.478 120.118 120.500 0.161 0.000 2.582 41 R HA 0.720 5.065 4.340 0.009 0.000 0.271 41 R C 0.514 176.818 176.300 0.007 0.000 1.078 41 R CA 0.849 56.964 56.100 0.025 0.000 1.127 41 R CB 0.348 30.620 30.300 -0.047 0.000 1.038 41 R HN 1.973 nan 8.270 nan 0.000 0.500 42 W N -0.064 121.082 121.300 -0.257 0.000 3.042 42 W HA 0.651 5.319 4.660 0.013 0.000 0.342 42 W C -1.181 175.184 176.519 -0.257 0.000 1.240 42 W CA -1.056 56.010 57.345 -0.466 0.000 1.166 42 W CB 1.075 29.920 29.460 -1.024 0.000 1.469 42 W HN 0.843 nan 8.180 nan 0.000 0.579 43 K N 0.797 121.261 120.400 0.108 0.000 2.512 43 K HA 0.622 4.948 4.320 0.009 0.000 0.263 43 K C -2.991 173.788 176.600 0.297 0.000 0.966 43 K CA -1.843 54.473 56.287 0.048 0.000 0.851 43 K CB 2.561 35.033 32.500 -0.046 0.000 1.395 43 K HN -0.006 nan 8.250 nan 0.000 0.440 44 P HA 0.189 nan 4.420 nan 0.000 0.277 44 P C -1.332 176.042 177.300 0.124 0.000 1.240 44 P CA -0.308 62.933 63.100 0.235 0.000 0.798 44 P CB 1.090 32.920 31.700 0.218 0.000 0.979 45 K N 1.674 122.137 120.400 0.106 0.000 2.508 45 K HA 0.545 4.870 4.320 0.009 0.000 0.260 45 K C -0.954 175.704 176.600 0.097 0.000 0.949 45 K CA -0.776 55.563 56.287 0.087 0.000 0.834 45 K CB 1.647 34.195 32.500 0.081 0.000 1.365 45 K HN 0.375 nan 8.250 nan 0.000 0.437 46 M N 4.953 124.624 119.600 0.119 0.000 2.364 46 M HA 0.460 4.945 4.480 0.009 0.000 0.334 46 M C -0.267 176.188 176.300 0.259 0.000 1.107 46 M CA -0.901 54.514 55.300 0.192 0.000 0.988 46 M CB 1.070 33.792 32.600 0.204 0.000 1.673 46 M HN 0.574 nan 8.290 nan 0.000 0.441 47 I N -0.750 119.953 120.570 0.222 0.000 2.730 47 I HA 1.075 5.251 4.170 0.009 0.000 0.298 47 I C -0.392 175.565 176.117 -0.267 0.000 1.089 47 I CA -0.683 60.649 61.300 0.054 0.000 1.041 47 I CB 2.555 40.553 38.000 -0.004 0.000 1.235 47 I HN 0.705 nan 8.210 nan 0.000 0.423 48 G N 1.565 109.932 108.800 -0.723 0.000 2.684 48 G HA2 0.833 4.799 3.960 0.009 0.000 0.290 48 G HA3 0.833 4.799 3.960 0.009 0.000 0.290 48 G C -1.042 173.417 174.900 -0.735 0.000 1.425 48 G CA -0.386 43.894 45.100 -1.367 0.000 0.822 48 G HN 1.190 nan 8.290 nan 0.000 0.482 49 G N -1.258 107.218 108.800 -0.540 0.000 2.450 49 G HA2 0.432 4.397 3.960 0.009 0.000 0.273 49 G HA3 0.432 4.397 3.960 0.009 0.000 0.273 49 G C -0.791 174.012 174.900 -0.162 0.000 1.221 49 G CA -0.858 44.086 45.100 -0.260 0.000 0.900 49 G HN 0.776 nan 8.290 nan 0.000 0.483 50 I N 1.989 122.502 120.570 -0.095 0.000 2.821 50 I HA 0.241 4.417 4.170 0.009 0.000 0.294 50 I C 1.646 177.734 176.117 -0.049 0.000 1.210 50 I CA 2.223 63.491 61.300 -0.053 0.000 1.430 50 I CB 0.398 38.373 38.000 -0.040 0.000 1.356 50 I HN 1.464 nan 8.210 nan 0.000 0.563 51 G N 3.738 112.526 108.800 -0.021 0.000 2.213 51 G HA2 -0.043 3.923 3.960 0.009 0.000 0.236 51 G HA3 -0.043 3.923 3.960 0.009 0.000 0.236 51 G C 0.499 175.407 174.900 0.014 0.000 0.991 51 G CA -0.141 44.955 45.100 -0.006 0.000 0.629 51 G HN 1.572 nan 8.290 nan 0.000 0.517 52 G N -1.401 107.400 108.800 0.003 0.000 2.352 52 G HA2 0.398 4.364 3.960 0.009 0.000 0.324 52 G HA3 0.398 4.364 3.960 0.009 0.000 0.324 52 G C -0.674 174.219 174.900 -0.012 0.000 1.249 52 G CA -0.150 45.010 45.100 0.100 0.000 1.053 52 G HN 1.116 nan 8.290 nan 0.000 0.492 53 F N 0.583 120.535 119.950 0.003 0.000 2.507 53 F HA 0.820 5.351 4.527 0.007 0.000 0.327 53 F C 0.972 176.774 175.800 0.004 0.000 1.068 53 F CA -0.389 57.613 58.000 0.004 0.000 0.965 53 F CB 1.895 40.898 39.000 0.006 0.000 1.192 53 F HN 0.649 nan 8.300 nan 0.000 0.476 54 I N -0.537 120.122 120.570 0.149 0.000 2.785 54 I HA 0.591 4.766 4.170 0.009 0.000 0.302 54 I C -1.156 175.027 176.117 0.109 0.000 1.069 54 I CA -1.117 60.242 61.300 0.098 0.000 1.045 54 I CB 2.194 40.216 38.000 0.036 0.000 1.236 54 I HN 0.466 nan 8.210 nan 0.000 0.429 55 K N 4.054 124.500 120.400 0.077 0.000 2.172 55 K HA 0.684 5.010 4.320 0.009 0.000 0.276 55 K C -0.853 175.768 176.600 0.034 0.000 1.013 55 K CA -0.609 55.717 56.287 0.066 0.000 0.913 55 K CB 1.537 34.070 32.500 0.055 0.000 1.055 55 K HN 0.685 nan 8.250 nan 0.000 0.461 56 V N 0.605 120.540 119.914 0.035 0.000 3.102 56 V HA 0.628 4.754 4.120 0.009 0.000 0.312 56 V C -0.988 175.102 176.094 -0.005 0.000 1.135 56 V CA -1.250 61.055 62.300 0.008 0.000 1.022 56 V CB 1.811 33.651 31.823 0.028 0.000 1.056 56 V HN 0.773 nan 8.190 nan 0.000 0.436 57 R N 1.636 122.094 120.500 -0.069 0.000 2.294 57 R HA 0.477 4.822 4.340 0.009 0.000 0.319 57 R C -0.649 175.645 176.300 -0.009 0.000 0.984 57 R CA -0.448 55.568 56.100 -0.140 0.000 0.861 57 R CB 1.777 31.736 30.300 -0.569 0.000 1.104 57 R HN 0.891 nan 8.270 nan 0.000 0.451 58 Q N 3.504 123.320 119.800 0.028 0.000 2.331 58 Q HA 0.195 4.540 4.340 0.009 0.000 0.257 58 Q C -1.438 174.556 176.000 -0.010 0.000 0.957 58 Q CA -0.436 55.405 55.803 0.063 0.000 0.923 58 Q CB 0.689 29.471 28.738 0.074 0.000 1.212 58 Q HN 0.503 nan 8.270 nan 0.000 0.443 59 Y N 2.442 122.811 120.300 0.115 0.000 2.341 59 Y HA 0.312 4.862 4.550 -0.000 0.000 0.337 59 Y C -0.083 175.864 175.900 0.078 0.000 1.014 59 Y CA -0.718 57.453 58.100 0.119 0.000 1.111 59 Y CB 1.399 39.912 38.460 0.088 0.000 1.194 59 Y HN 0.579 nan 8.280 nan 0.000 0.462 60 D N 1.927 122.443 120.400 0.193 0.000 2.326 60 D HA 0.207 4.852 4.640 0.009 0.000 0.251 60 D C -0.440 175.929 176.300 0.115 0.000 1.023 60 D CA -0.474 53.601 54.000 0.125 0.000 0.966 60 D CB 1.218 42.066 40.800 0.080 0.000 1.156 60 D HN 0.574 nan 8.370 nan 0.000 0.494 61 Q N -0.238 119.610 119.800 0.080 0.000 2.452 61 Q HA -0.159 4.186 4.340 0.009 0.000 0.318 61 Q C -0.602 175.436 176.000 0.063 0.000 1.386 61 Q CA 0.367 56.208 55.803 0.062 0.000 0.872 61 Q CB -0.924 27.847 28.738 0.054 0.000 1.151 61 Q HN 0.339 nan 8.270 nan 0.000 0.417 62 I N 1.061 121.668 120.570 0.062 0.000 2.392 62 I HA 0.300 4.475 4.170 0.009 0.000 0.295 62 I C 0.733 176.865 176.117 0.026 0.000 0.985 62 I CA -0.616 60.709 61.300 0.041 0.000 1.221 62 I CB 1.170 39.191 38.000 0.034 0.000 1.366 62 I HN 0.219 nan 8.210 nan 0.000 0.467 63 L N 6.783 128.015 121.223 0.016 0.000 2.349 63 L HA 0.475 4.821 4.340 0.009 0.000 0.275 63 L C -0.056 176.818 176.870 0.007 0.000 1.115 63 L CA 0.009 54.857 54.840 0.013 0.000 0.820 63 L CB 1.169 43.234 42.059 0.011 0.000 1.135 63 L HN 0.496 nan 8.230 nan 0.000 0.445 64 I N 1.159 121.737 120.570 0.013 0.000 2.894 64 I HA 0.574 4.749 4.170 0.009 0.000 0.302 64 I C -0.560 175.569 176.117 0.021 0.000 1.188 64 I CA -0.184 61.123 61.300 0.011 0.000 1.014 64 I CB 2.160 40.166 38.000 0.010 0.000 1.242 64 I HN 0.667 nan 8.210 nan 0.000 0.430 65 E N 7.172 127.384 120.200 0.020 0.000 2.191 65 E HA 0.686 5.042 4.350 0.009 0.000 0.263 65 E C -1.506 175.118 176.600 0.040 0.000 0.881 65 E CA -0.446 55.974 56.400 0.033 0.000 0.757 65 E CB 1.910 31.623 29.700 0.022 0.000 1.147 65 E HN 0.555 nan 8.360 nan 0.000 0.414 66 I N 1.389 121.999 120.570 0.066 0.000 2.411 66 I HA 0.260 4.436 4.170 0.009 0.000 0.284 66 I C 0.032 176.216 176.117 0.111 0.000 1.012 66 I CA -0.777 60.558 61.300 0.059 0.000 1.119 66 I CB 1.542 39.560 38.000 0.030 0.000 1.261 66 I HN 0.823 nan 8.210 nan 0.000 0.448 67 C N 4.785 124.140 119.300 0.091 0.000 4.268 67 C HA -0.162 4.304 4.460 0.009 0.000 0.299 67 C C 1.604 176.708 174.990 0.191 0.000 1.429 67 C CA 0.593 59.690 59.018 0.132 0.000 2.018 67 C CB -2.638 25.184 27.740 0.137 0.000 1.277 67 C HN 1.340 nan 8.230 nan 0.000 0.767 68 G N -1.261 107.598 108.800 0.099 0.000 2.176 68 G HA2 -0.231 3.735 3.960 0.009 0.000 0.253 68 G HA3 -0.231 3.735 3.960 0.009 0.000 0.253 68 G C -0.168 174.693 174.900 -0.066 0.000 0.979 68 G CA 0.503 45.602 45.100 -0.002 0.000 0.641 68 G HN 0.896 nan 8.290 nan 0.000 0.530 69 H N 0.804 119.876 119.070 0.002 0.000 2.476 69 H HA 0.372 4.933 4.556 0.008 0.000 0.328 69 H C 0.090 175.420 175.328 0.003 0.000 1.073 69 H CA -0.546 55.504 56.048 0.003 0.000 1.229 69 H CB 1.142 30.906 29.762 0.004 0.000 1.432 69 H HN 0.175 nan 8.280 nan 0.000 0.477 70 K N 1.883 122.337 120.400 0.089 0.000 2.249 70 K HA 0.568 4.894 4.320 0.009 0.000 0.280 70 K C -0.424 176.213 176.600 0.061 0.000 1.033 70 K CA -0.355 55.965 56.287 0.056 0.000 0.946 70 K CB 1.260 33.776 32.500 0.027 0.000 1.005 70 K HN 0.637 nan 8.250 nan 0.000 0.469 71 A N 2.962 125.810 122.820 0.045 0.000 2.593 71 A HA 0.729 5.054 4.320 0.009 0.000 0.290 71 A C -1.685 175.916 177.584 0.029 0.000 1.126 71 A CA -0.777 51.283 52.037 0.038 0.000 0.695 71 A CB 1.212 20.234 19.000 0.037 0.000 1.290 71 A HN 0.738 nan 8.150 nan 0.000 0.414 72 I N -0.363 120.224 120.570 0.027 0.000 2.647 72 I HA 0.776 4.951 4.170 0.009 0.000 0.295 72 I C -0.017 176.118 176.117 0.030 0.000 1.078 72 I CA 0.229 61.546 61.300 0.028 0.000 1.048 72 I CB 2.167 40.184 38.000 0.027 0.000 1.239 72 I HN 1.333 nan 8.210 nan 0.000 0.421 73 G N 2.953 111.774 108.800 0.035 0.000 2.430 73 G HA2 0.366 4.331 3.960 0.009 0.000 0.300 73 G HA3 0.366 4.331 3.960 0.009 0.000 0.300 73 G C -1.052 173.880 174.900 0.053 0.000 1.330 73 G CA -0.154 44.969 45.100 0.039 0.000 0.813 73 G HN 0.663 nan 8.290 nan 0.000 0.487 74 T N -1.690 112.898 114.554 0.056 0.000 2.884 74 T HA 0.585 4.941 4.350 0.009 0.000 0.298 74 T C -0.250 174.496 174.700 0.076 0.000 0.998 74 T CA -0.437 61.710 62.100 0.078 0.000 1.124 74 T CB 1.458 70.367 68.868 0.068 0.000 0.931 74 T HN 0.915 nan 8.240 nan 0.000 0.531 75 V N 4.474 124.453 119.914 0.109 0.000 2.588 75 V HA 0.432 4.557 4.120 0.009 0.000 0.304 75 V C -0.056 176.125 176.094 0.145 0.000 1.042 75 V CA -1.001 61.354 62.300 0.092 0.000 0.877 75 V CB 1.594 33.448 31.823 0.052 0.000 0.996 75 V HN 0.867 nan 8.190 nan 0.000 0.425 76 L N 4.842 126.123 121.223 0.098 0.000 2.325 76 L HA 0.740 5.085 4.340 0.009 0.000 0.279 76 L C -0.665 176.250 176.870 0.076 0.000 1.054 76 L CA -0.806 54.095 54.840 0.102 0.000 0.804 76 L CB 1.789 43.886 42.059 0.062 0.000 1.200 76 L HN 0.328 nan 8.230 nan 0.000 0.436 77 V N 1.619 121.583 119.914 0.083 0.000 2.531 77 V HA 0.944 5.069 4.120 0.009 0.000 0.301 77 V C 0.268 176.357 176.094 -0.008 0.000 1.034 77 V CA -0.226 62.091 62.300 0.028 0.000 0.865 77 V CB 1.421 33.264 31.823 0.033 0.000 0.995 77 V HN 1.025 nan 8.190 nan 0.000 0.424 78 G N 4.951 113.739 108.800 -0.019 0.000 2.341 78 G HA2 0.427 4.393 3.960 0.009 0.000 0.299 78 G HA3 0.427 4.393 3.960 0.009 0.000 0.299 78 G C -3.146 171.742 174.900 -0.020 0.000 1.274 78 G CA -0.469 44.616 45.100 -0.026 0.000 0.853 78 G HN 0.396 nan 8.290 nan 0.000 0.493 79 P HA 0.192 nan 4.420 nan 0.000 0.225 79 P C 0.226 177.519 177.300 -0.012 0.000 1.768 79 P CA 0.266 63.359 63.100 -0.013 0.000 0.943 79 P CB -0.121 31.575 31.700 -0.008 0.000 1.936 80 T N 2.261 116.806 114.554 -0.015 0.000 2.884 80 T HA 0.227 4.583 4.350 0.009 0.000 0.298 80 T C -0.871 173.819 174.700 -0.017 0.000 0.998 80 T CA -1.628 60.462 62.100 -0.017 0.000 1.124 80 T CB 0.480 69.337 68.868 -0.018 0.000 0.931 80 T HN 0.117 nan 8.240 nan 0.000 0.531 81 P HA 0.134 nan 4.420 nan 0.000 0.233 81 P C 0.070 177.361 177.300 -0.015 0.000 1.167 81 P CA 0.332 63.423 63.100 -0.015 0.000 0.770 81 P CB 0.207 31.897 31.700 -0.016 0.000 0.837 82 V N 0.014 119.918 119.914 -0.017 0.000 2.932 82 V HA 0.366 4.492 4.120 0.009 0.000 0.307 82 V C -1.517 174.568 176.094 -0.015 0.000 1.147 82 V CA -1.083 61.209 62.300 -0.015 0.000 0.951 82 V CB 2.200 34.014 31.823 -0.015 0.000 1.031 82 V HN -0.183 nan 8.190 nan 0.000 0.426 83 N N 6.111 124.803 118.700 -0.014 0.000 2.475 83 N HA 0.410 5.155 4.740 0.009 0.000 0.267 83 N C -0.757 174.745 175.510 -0.012 0.000 1.169 83 N CA -0.017 53.025 53.050 -0.013 0.000 0.947 83 N CB 0.920 39.399 38.487 -0.013 0.000 1.061 83 N HN 0.526 nan 8.380 nan 0.000 0.466 84 I N 3.541 124.104 120.570 -0.012 0.000 2.436 84 I HA 0.327 4.502 4.170 0.009 0.000 0.289 84 I C -0.147 175.965 176.117 -0.008 0.000 1.010 84 I CA -0.653 60.640 61.300 -0.012 0.000 1.098 84 I CB 1.642 39.633 38.000 -0.015 0.000 1.266 84 I HN 0.198 nan 8.210 nan 0.000 0.434 85 I N 5.502 126.066 120.570 -0.009 0.000 2.297 85 I HA 0.386 4.562 4.170 0.009 0.000 0.291 85 I C 0.913 177.025 176.117 -0.008 0.000 1.033 85 I CA -0.098 61.198 61.300 -0.007 0.000 1.253 85 I CB 0.572 38.567 38.000 -0.008 0.000 1.396 85 I HN 0.583 nan 8.210 nan 0.000 0.476 86 G N 5.653 114.450 108.800 -0.005 0.000 2.531 86 G HA2 0.393 4.358 3.960 0.009 0.000 0.313 86 G HA3 0.393 4.358 3.960 0.009 0.000 0.313 86 G C 0.870 175.768 174.900 -0.004 0.000 1.238 86 G CA -0.559 44.538 45.100 -0.005 0.000 0.994 86 G HN 0.568 nan 8.290 nan 0.000 0.493 87 R N 0.121 120.619 120.500 -0.003 0.000 2.127 87 R HA -0.137 4.209 4.340 0.009 0.000 0.238 87 R C 2.367 178.668 176.300 0.001 0.000 1.134 87 R CA 1.423 57.522 56.100 -0.002 0.000 0.975 87 R CB -0.172 30.127 30.300 -0.001 0.000 0.865 87 R HN 0.715 nan 8.270 nan 0.000 0.447 88 N N 1.299 120.003 118.700 0.006 0.000 2.272 88 N HA -0.193 4.553 4.740 0.009 0.000 0.185 88 N C 1.508 177.024 175.510 0.010 0.000 1.014 88 N CA 1.450 54.507 53.050 0.011 0.000 0.870 88 N CB -0.202 38.296 38.487 0.018 0.000 0.975 88 N HN 0.307 nan 8.380 nan 0.000 0.433 89 L N -0.223 121.003 121.223 0.006 0.000 2.425 89 L HA 0.222 4.567 4.340 0.009 0.000 0.215 89 L C 2.427 179.292 176.870 -0.007 0.000 1.065 89 L CA -0.020 54.823 54.840 0.004 0.000 0.842 89 L CB -0.134 41.929 42.059 0.007 0.000 1.033 89 L HN -0.027 nan 8.230 nan 0.000 0.474 90 L N 0.224 121.440 121.223 -0.013 0.000 2.127 90 L HA -0.188 4.158 4.340 0.009 0.000 0.211 90 L C 2.818 179.672 176.870 -0.026 0.000 1.089 90 L CA 1.905 56.730 54.840 -0.026 0.000 0.757 90 L CB -1.045 41.000 42.059 -0.023 0.000 0.899 90 L HN 0.461 nan 8.230 nan 0.000 0.434 91 T N -3.632 110.914 114.554 -0.013 0.000 2.788 91 T HA -0.197 4.159 4.350 0.009 0.000 0.268 91 T C 1.823 176.518 174.700 -0.009 0.000 1.044 91 T CA 0.777 62.871 62.100 -0.010 0.000 1.139 91 T CB -0.211 68.656 68.868 -0.002 0.000 0.867 91 T HN 0.247 nan 8.240 nan 0.000 0.454 92 Q N 1.333 121.131 119.800 -0.003 0.000 2.224 92 Q HA 0.124 4.469 4.340 0.009 0.000 0.203 92 Q C 2.391 178.395 176.000 0.007 0.000 0.970 92 Q CA 1.032 56.839 55.803 0.007 0.000 0.865 92 Q CB -0.437 28.311 28.738 0.016 0.000 0.922 92 Q HN 0.896 nan 8.270 nan 0.000 0.445 93 I N -4.001 116.553 120.570 -0.027 0.000 3.875 93 I HA 0.359 4.535 4.170 0.009 0.000 0.329 93 I C 0.724 176.777 176.117 -0.108 0.000 1.295 93 I CA 0.568 61.821 61.300 -0.078 0.000 1.129 93 I CB -0.149 37.735 38.000 -0.192 0.000 1.008 93 I HN 0.123 nan 8.210 nan 0.000 0.413 94 G N 1.636 110.405 108.800 -0.052 0.000 2.160 94 G HA2 -0.302 3.663 3.960 0.009 0.000 0.244 94 G HA3 -0.302 3.663 3.960 0.009 0.000 0.244 94 G C 0.196 175.062 174.900 -0.056 0.000 1.022 94 G CA 0.097 45.173 45.100 -0.040 0.000 0.741 94 G HN 0.600 nan 8.290 nan 0.000 0.508 95 C N 2.037 121.298 119.300 -0.064 0.000 2.585 95 C HA 0.791 5.257 4.460 0.009 0.000 0.406 95 C C 1.169 176.141 174.990 -0.030 0.000 1.312 95 C CA 0.765 59.748 59.018 -0.057 0.000 1.924 95 C CB -0.480 27.222 27.740 -0.063 0.000 2.578 95 C HN 1.071 nan 8.230 nan 0.000 0.580 96 T N 4.640 119.181 114.554 -0.021 0.000 2.906 96 T HA 0.597 4.952 4.350 0.009 0.000 0.295 96 T C -0.802 173.902 174.700 0.008 0.000 1.075 96 T CA -0.820 61.276 62.100 -0.006 0.000 1.005 96 T CB 1.001 69.864 68.868 -0.009 0.000 1.136 96 T HN 0.597 nan 8.240 nan 0.000 0.498 97 L N 1.937 123.177 121.223 0.030 0.000 2.312 97 L HA 0.549 4.894 4.340 0.009 0.000 0.281 97 L C -0.339 176.584 176.870 0.088 0.000 1.070 97 L CA -0.694 54.191 54.840 0.073 0.000 0.805 97 L CB 0.863 42.992 42.059 0.116 0.000 1.174 97 L HN 0.742 nan 8.230 nan 0.000 0.434 98 N N 3.222 121.996 118.700 0.123 0.000 2.371 98 N HA 0.698 5.443 4.740 0.009 0.000 0.291 98 N C -1.215 174.416 175.510 0.201 0.000 1.053 98 N CA -0.479 52.614 53.050 0.072 0.000 0.870 98 N CB 1.932 40.433 38.487 0.024 0.000 1.503 98 N HN 0.396 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.932 119.950 -0.029 0.000 2.286 99 F HA 0.000 4.532 4.527 0.008 0.000 0.279 99 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 99 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574